2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide

C29H21FN8O2 — CID 137376516

IUPAC2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)c1
InChIInChI=1S/C29H21FN8O2/c1-17-10-22(7-9-25(17)40-27-13-26-37-34-16-38(26)15-33-27)35-28-23-12-20(6-8-24(23)31-14-32-28)19-4-3-5-21(11-19)36-29(39)18(2)30/h3-16H,2H2,1H3,(H,36,39)(H,31,32,35)
InChIKeyQYQZNKYYDQZQKM-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.00
Rot. Bonds7

About 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide

2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide (PubChem CID 137376516) has the molecular formula C29H21FN8O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide
PubChem CID137376516
Molecular FormulaC29H21FN8O2
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC Name2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)c1
InChIInChI=1S/C29H21FN8O2/c1-17-10-22(7-9-25(17)40-27-13-26-37-34-16-38(26)15-33-27)35-28-23-12-20(6-8-24(23)31-14-32-28)19-4-3-5-21(11-19)36-29(39)18(2)30/h3-16H,2H2,1H3,(H,36,39)(H,31,32,35)
InChIKeyQYQZNKYYDQZQKM-UHFFFAOYSA-N
XLogP6.00
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide (CID 137376516) is 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide is C=C(F)C(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)c1.
What is the InChIKey of 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide?
The InChIKey is QYQZNKYYDQZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN8O2/c1-17-10-22(7-9-25(17)40-27-13-26-37-34-16-38(26)15-33-27)35-28-23-12-20(6-8-24(23)31-14-32-28)19-4-3-5-21(11-19)36-29(39)18(2)30/h3-16H,2H2,1H3,(H,36,39)(H,31,32,35).
What are the key properties of 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide?
2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide has a molecular weight of 532.54 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 137376516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).